============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 5 0.840 8.464 3.055 0.963 -99.200 -91.000 TYR 11 0.840 2.818 -12.218 9.748 -99.200 -91.000 PHE 22 1.000 -5.579 1.243 -3.785 -99.200 -91.000 PHE 25 1.000 -13.330 3.417 -5.443 -99.200 -91.000 PHE 29 1.000 -1.685 -0.851 -15.230 -99.200 -91.000 TYR 35 0.840 4.981 -9.478 3.497 -99.200 -91.000 PHE 45 1.000 9.603 -1.208 3.404 -99.200 -91.000 PHE 47 1.000 7.973 0.617 -3.363 -99.200 -91.000 PHE 67 1.000 -6.361 6.700 13.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ki2A12 MET 1 HA -0.08 0.04 0.19 -0.75 4.52 3.92 2ki2A12 MET 1 HB2 -0.25 -0.03 0.07 -0.04 2.15 1.91 2ki2A12 MET 1 HB3 -0.15 -0.00 0.10 -0.04 2.03 1.94 2ki2A12 MET 1 HG2 -0.23 0.02 -0.09 -0.04 2.63 2.29 2ki2A12 MET 1 HG3 -0.53 -0.05 -0.09 -0.04 2.56 1.85 2ki2A12 MET 1 HE3 -0.23 -0.01 -0.05 -0.04 2.10 1.78 2ki2A12 ARG 2 H -0.00 0.56 0.24 -0.55 8.46 8.70 2ki2A12 ARG 2 HA 0.01 0.21 0.93 -0.75 4.34 4.73 2ki2A12 ARG 2 HB2 0.01 -0.02 -0.07 -0.04 1.90 1.78 2ki2A12 ARG 2 HB3 0.02 -0.01 0.17 -0.04 1.80 1.93 2ki2A12 ARG 2 HG2 -0.00 0.06 -0.28 -0.04 1.67 1.41 2ki2A12 ARG 2 HG3 0.01 -0.11 0.02 -0.04 1.67 1.55 2ki2A12 ARG 2 HD2 0.02 0.04 0.07 -0.04 3.22 3.30 2ki2A12 ARG 2 HD3 0.01 0.05 0.03 -0.04 3.22 3.26 2ki2A12 ASN 3 H 0.05 0.20 0.20 -0.55 8.53 8.44 2ki2A12 ASN 3 HA 0.10 0.33 1.08 -0.75 4.76 5.51 2ki2A12 ASN 3 HB2 0.17 -0.02 0.15 -0.04 2.88 3.14 2ki2A12 ASN 3 HB3 0.39 -0.04 0.00 -0.04 2.79 3.10 2ki2A12 ASN 3 HD21 0.07 -0.07 -0.21 -0.04 7.03 6.78 2ki2A12 ASN 3 HD22 0.06 0.04 -0.12 -0.04 7.74 7.68 2ki2A12 ILE 4 H -0.02 0.45 0.35 -0.55 8.25 8.48 2ki2A12 ILE 4 HA -0.08 0.12 1.18 -0.75 4.18 4.64 2ki2A12 ILE 4 HB -0.12 -0.13 0.14 -0.04 1.89 1.74 2ki2A12 ILE 4 HG12 -0.06 0.01 -0.14 -0.04 1.49 1.25 2ki2A12 ILE 4 HG13 -0.04 -0.02 -0.57 -0.04 1.21 0.54 2ki2A12 ILE 4 HG23 -0.06 0.06 -0.14 -0.04 0.93 0.74 2ki2A12 ILE 4 HD13 -0.12 0.00 -0.27 -0.04 0.88 0.45 2ki2A12 TYR 5 H -0.09 0.45 0.25 -0.55 8.29 8.35 2ki2A12 TYR 5 HA -0.72 0.25 1.00 -0.75 4.56 4.33 2ki2A12 TYR 5 HB2 -0.40 -0.08 -0.09 -0.04 3.06 2.45 2ki2A12 TYR 5 HB3 -0.19 0.03 -0.08 -0.04 2.98 2.70 2ki2A12 TYR 5 HD2 0.00 -0.05 -0.31 -0.04 7.15 6.75 2ki2A12 TYR 5 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.66 2ki2A12 VAL 6 H -0.31 0.41 0.23 -0.55 8.24 8.01 2ki2A12 VAL 6 HA 0.09 0.15 0.94 -0.75 4.13 4.56 2ki2A12 VAL 6 HB -0.00 0.05 -0.17 -0.04 2.12 1.95 2ki2A12 VAL 6 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 2ki2A12 VAL 6 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 2ki2A12 GLY 7 H 0.12 0.20 -0.03 -0.55 8.43 8.18 2ki2A12 GLY 7 HA2 0.23 0.22 1.10 -0.51 4.01 5.05 2ki2A12 GLY 7 HA3 0.16 0.09 0.39 -0.51 4.01 4.14 2ki2A12 ASN 8 H 0.11 0.35 0.24 -0.55 8.53 8.68 2ki2A12 ASN 8 HA 0.06 0.10 0.38 -0.75 4.76 4.55 2ki2A12 ASN 8 HB2 0.06 -0.12 -0.31 -0.04 2.88 2.46 2ki2A12 ASN 8 HB3 0.05 -0.02 0.29 -0.04 2.79 3.08 2ki2A12 ASN 8 HD21 0.04 0.06 0.10 -0.04 7.03 7.19 2ki2A12 ASN 8 HD22 0.02 0.02 0.05 -0.04 7.74 7.79 2ki2A12 LEU 9 H 0.06 0.07 -0.57 -0.55 8.37 7.39 2ki2A12 LEU 9 HA 0.03 0.11 0.50 -0.75 4.35 4.23 2ki2A12 LEU 9 HB2 -0.04 -0.09 -0.22 -0.04 1.64 1.24 2ki2A12 LEU 9 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 2ki2A12 LEU 9 HG 0.03 0.13 -0.39 -0.04 1.64 1.36 2ki2A12 LEU 9 HD13 -0.08 0.04 -0.27 -0.04 0.93 0.58 2ki2A12 LEU 9 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2ki2A12 VAL 10 H 0.02 0.12 0.16 -0.55 8.24 7.99 2ki2A12 VAL 10 HA 0.01 0.19 0.44 -0.75 4.13 4.02 2ki2A12 VAL 10 HB 0.05 0.20 -0.38 -0.04 2.12 1.94 2ki2A12 VAL 10 HG13 0.08 -0.05 -0.26 -0.04 0.97 0.69 2ki2A12 VAL 10 HG23 0.08 0.03 0.09 -0.04 0.95 1.10 2ki2A12 TYR 11 H 0.15 0.23 0.13 -0.55 8.29 8.25 2ki2A12 TYR 11 HA 0.13 0.09 0.43 -0.75 4.56 4.45 2ki2A12 TYR 11 HB2 0.04 -0.01 0.19 -0.04 3.06 3.24 2ki2A12 TYR 11 HB3 0.04 0.06 -0.01 -0.04 2.98 3.03 2ki2A12 TYR 11 HD2 0.04 -0.03 0.10 -0.04 7.15 7.22 2ki2A12 TYR 11 HE2 -0.00 -0.01 0.05 -0.04 6.85 6.85 2ki2A12 SER 12 H 0.16 0.07 -0.40 -0.55 8.46 7.74 2ki2A12 SER 12 HA 0.11 0.13 0.69 -0.75 4.49 4.67 2ki2A12 SER 12 HB2 0.07 0.03 -0.18 -0.04 3.95 3.83 2ki2A12 SER 12 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 2ki2A12 ALA 13 H 0.08 0.25 -0.14 -0.55 8.40 8.04 2ki2A12 ALA 13 HA 0.05 0.20 0.40 -0.75 4.34 4.24 2ki2A12 ALA 13 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 2ki2A12 THR 14 H 0.05 -0.17 0.10 -0.55 8.28 7.71 2ki2A12 THR 14 HA 0.02 0.17 0.32 -0.75 4.39 4.15 2ki2A12 THR 14 HB 0.00 -0.01 -0.12 -0.04 4.32 4.15 2ki2A12 THR 14 HG23 0.00 0.05 0.16 -0.04 1.22 1.39 2ki2A12 SER 15 H 0.05 0.07 0.11 -0.55 8.46 8.14 2ki2A12 SER 15 HA 0.09 0.16 0.33 -0.75 4.49 4.32 2ki2A12 SER 15 HB2 0.06 0.10 0.03 -0.04 3.95 4.10 2ki2A12 SER 15 HB3 0.04 -0.09 0.11 -0.04 3.93 3.96 2ki2A12 GLU 16 H 0.07 0.06 -0.13 -0.55 8.60 8.06 2ki2A12 GLU 16 HA 0.07 0.10 0.38 -0.75 4.29 4.10 2ki2A12 GLU 16 HB2 0.09 -0.07 0.07 -0.04 2.09 2.14 2ki2A12 GLU 16 HB3 0.07 0.12 -0.05 -0.04 1.99 2.09 2ki2A12 GLU 16 HG2 0.08 0.01 0.05 -0.04 2.34 2.44 2ki2A12 GLU 16 HG3 0.14 -0.05 0.04 -0.04 2.34 2.43 2ki2A12 GLN 17 H 0.04 0.10 -0.87 -0.55 8.47 7.20 2ki2A12 GLN 17 HA 0.02 0.16 0.65 -0.75 4.36 4.44 2ki2A12 GLN 17 HB2 0.02 -0.05 -0.06 -0.04 2.15 2.02 2ki2A12 GLN 17 HB3 0.01 0.12 0.10 -0.04 2.02 2.21 2ki2A12 GLN 17 HG2 -0.00 -0.02 0.08 -0.04 2.40 2.42 2ki2A12 GLN 17 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 2ki2A12 GLN 17 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 2ki2A12 GLN 17 HE22 -0.05 -0.00 -0.09 -0.04 7.69 7.50 2ki2A12 VAL 18 H 0.03 0.46 0.04 -0.55 8.24 8.22 2ki2A12 VAL 18 HA -0.06 0.16 0.70 -0.75 4.13 4.17 2ki2A12 VAL 18 HB -0.09 0.07 -0.00 -0.04 2.12 2.06 2ki2A12 VAL 18 HG13 0.12 0.01 -0.03 -0.04 0.97 1.03 2ki2A12 VAL 18 HG23 -0.43 -0.01 -0.03 -0.04 0.95 0.44 2ki2A12 LYS 19 H 0.10 0.40 -0.12 -0.55 8.42 8.24 2ki2A12 LYS 19 HA 0.27 -0.01 0.30 -0.75 4.32 4.13 2ki2A12 LYS 19 HB2 0.09 0.03 -0.02 -0.04 1.87 1.93 2ki2A12 LYS 19 HB3 0.11 -0.02 0.05 -0.04 1.79 1.89 2ki2A12 LYS 19 HG2 0.07 -0.11 0.07 -0.04 1.46 1.46 2ki2A12 LYS 19 HG3 0.06 -0.12 -0.16 -0.04 1.46 1.20 2ki2A12 LYS 19 HD2 0.04 -0.00 -0.10 -0.04 1.69 1.59 2ki2A12 LYS 19 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.63 2ki2A12 LYS 19 HE2 0.06 -0.14 0.12 -0.04 2.99 2.99 2ki2A12 LYS 19 HE3 0.04 0.05 0.06 -0.04 2.99 3.09 2ki2A12 GLU 20 H 0.05 0.17 -0.76 -0.55 8.60 7.51 2ki2A12 GLU 20 HA 0.04 0.11 0.44 -0.75 4.29 4.13 2ki2A12 GLU 20 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 2ki2A12 GLU 20 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2ki2A12 GLU 20 HG2 0.01 0.19 0.01 -0.04 2.34 2.51 2ki2A12 GLU 20 HG3 -0.01 -0.16 0.02 -0.04 2.34 2.14 2ki2A12 LEU 21 H -0.00 0.38 -0.13 -0.55 8.37 8.07 2ki2A12 LEU 21 HA -0.00 0.15 0.71 -0.75 4.35 4.46 2ki2A12 LEU 21 HB2 -0.10 0.03 0.09 -0.04 1.64 1.61 2ki2A12 LEU 21 HB3 -0.19 0.07 0.12 -0.04 1.64 1.59 2ki2A12 LEU 21 HG -0.10 -0.02 0.06 -0.04 1.64 1.54 2ki2A12 LEU 21 HD13 -0.21 0.01 -0.01 -0.04 0.93 0.69 2ki2A12 LEU 21 HD23 -0.51 0.01 -0.22 -0.04 0.89 0.13 2ki2A12 PHE 22 H 0.10 0.69 0.00 -0.55 8.34 8.58 2ki2A12 PHE 22 HA 0.07 0.05 0.35 -0.75 4.62 4.33 2ki2A12 PHE 22 HB2 0.02 0.07 0.01 -0.04 3.15 3.21 2ki2A12 PHE 22 HB3 0.04 -0.01 -0.08 -0.04 3.06 2.96 2ki2A12 PHE 22 HD2 0.05 -0.06 -0.08 -0.04 7.28 7.14 2ki2A12 PHE 22 HE2 0.04 0.00 -0.10 -0.04 7.38 7.28 2ki2A12 PHE 22 HZ 0.03 0.02 -0.11 -0.04 7.32 7.21 2ki2A12 SER 23 H 0.14 0.30 -0.74 -0.55 8.46 7.61 2ki2A12 SER 23 HA 0.06 -0.15 0.59 -0.75 4.49 4.23 2ki2A12 SER 23 HB2 0.05 0.11 0.05 -0.04 3.95 4.11 2ki2A12 SER 23 HB3 0.05 0.16 0.03 -0.04 3.93 4.12 2ki2A12 GLN 24 H 0.10 0.32 -0.18 -0.55 8.47 8.17 2ki2A12 GLN 24 HA 0.06 0.16 0.66 -0.75 4.36 4.48 2ki2A12 GLN 24 HB2 0.09 -0.01 0.13 -0.04 2.15 2.32 2ki2A12 GLN 24 HB3 0.06 -0.00 0.10 -0.04 2.02 2.13 2ki2A12 GLN 24 HG2 0.05 -0.05 0.21 -0.04 2.40 2.57 2ki2A12 GLN 24 HG3 0.18 0.15 -0.05 -0.04 2.39 2.63 2ki2A12 GLN 24 HE21 0.32 0.03 -0.15 -0.04 6.97 7.13 2ki2A12 GLN 24 HE22 0.15 -0.02 -0.02 -0.04 7.69 7.75 2ki2A12 PHE 25 H 0.25 0.05 -0.31 -0.55 8.34 7.78 2ki2A12 PHE 25 HA 0.02 0.23 0.88 -0.75 4.62 4.99 2ki2A12 PHE 25 HB2 -0.02 0.09 -0.02 -0.04 3.15 3.16 2ki2A12 PHE 25 HB3 0.05 -0.03 -0.10 -0.04 3.06 2.94 2ki2A12 PHE 25 HD2 -0.01 0.00 -0.14 -0.04 7.28 7.09 2ki2A12 PHE 25 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 2ki2A12 PHE 25 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 2ki2A12 GLY 26 H 0.26 0.34 0.08 -0.55 8.43 8.57 2ki2A12 GLY 26 HA2 0.09 0.20 0.88 -0.51 4.01 4.67 2ki2A12 GLY 26 HA3 0.20 -0.08 0.30 -0.51 4.01 3.92 2ki2A12 LYS 27 H 0.09 0.01 0.02 -0.55 8.42 7.98 2ki2A12 LYS 27 HA -0.05 0.22 0.47 -0.75 4.32 4.21 2ki2A12 LYS 27 HB2 -0.07 -0.02 -0.24 -0.04 1.87 1.51 2ki2A12 LYS 27 HB3 -0.16 0.05 0.22 -0.04 1.79 1.86 2ki2A12 LYS 27 HG2 -0.35 -0.02 0.07 -0.04 1.46 1.12 2ki2A12 LYS 27 HG3 -0.13 0.06 0.06 -0.04 1.46 1.42 2ki2A12 LYS 27 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 2ki2A12 LYS 27 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 2ki2A12 LYS 27 HE2 -0.12 -0.03 0.02 -0.04 2.99 2.82 2ki2A12 LYS 27 HE3 -0.62 -0.01 0.07 -0.04 2.99 2.39 2ki2A12 VAL 28 H 0.04 0.12 -0.22 -0.55 8.24 7.63 2ki2A12 VAL 28 HA 0.02 0.02 0.44 -0.75 4.13 3.86 2ki2A12 VAL 28 HB -0.06 -0.08 -0.08 -0.04 2.12 1.86 2ki2A12 VAL 28 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 2ki2A12 VAL 28 HG23 -0.03 -0.08 -0.12 -0.04 0.95 0.68 2ki2A12 PHE 29 H 0.30 0.18 0.34 -0.55 8.34 8.61 2ki2A12 PHE 29 HA 0.01 0.07 0.43 -0.75 4.62 4.38 2ki2A12 PHE 29 HB2 0.00 -0.04 0.10 -0.04 3.15 3.16 2ki2A12 PHE 29 HB3 0.01 -0.03 0.03 -0.04 3.06 3.03 2ki2A12 PHE 29 HD2 0.00 -0.04 0.04 -0.04 7.28 7.25 2ki2A12 PHE 29 HE2 0.01 -0.06 0.02 -0.04 7.38 7.30 2ki2A12 PHE 29 HZ 0.01 -0.03 0.03 -0.04 7.32 7.28 2ki2A12 ASN 30 H 0.15 0.32 0.05 -0.55 8.53 8.49 2ki2A12 ASN 30 HA 0.07 0.17 0.51 -0.75 4.76 4.75 2ki2A12 ASN 30 HB2 0.10 -0.00 -0.34 -0.04 2.88 2.60 2ki2A12 ASN 30 HB3 0.06 -0.06 -0.12 -0.04 2.79 2.64 2ki2A12 ASN 30 HD21 0.04 -0.04 0.08 -0.04 7.03 7.07 2ki2A12 ASN 30 HD22 0.06 0.31 0.33 -0.04 7.74 8.40 2ki2A12 VAL 31 H 0.05 0.29 0.12 -0.55 8.24 8.15 2ki2A12 VAL 31 HA 0.04 0.04 0.81 -0.75 4.13 4.27 2ki2A12 VAL 31 HB 0.02 0.05 -0.14 -0.04 2.12 2.02 2ki2A12 VAL 31 HG13 0.06 0.02 0.02 -0.04 0.97 1.02 2ki2A12 VAL 31 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.86 2ki2A12 LYS 32 H 0.06 0.62 0.27 -0.55 8.42 8.82 2ki2A12 LYS 32 HA 0.07 0.02 0.67 -0.75 4.32 4.32 2ki2A12 LYS 32 HB2 0.04 -0.07 -0.08 -0.04 1.87 1.73 2ki2A12 LYS 32 HB3 0.05 0.10 0.02 -0.04 1.79 1.91 2ki2A12 LYS 32 HG2 0.04 -0.02 0.06 -0.04 1.46 1.50 2ki2A12 LYS 32 HG3 0.05 0.21 0.31 -0.04 1.46 1.99 2ki2A12 LYS 32 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2ki2A12 LYS 32 HD3 0.04 -0.12 -0.22 -0.04 1.68 1.34 2ki2A12 LYS 32 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 2ki2A12 LYS 32 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2ki2A12 LEU 33 H 0.11 0.12 0.14 -0.55 8.37 8.19 2ki2A12 LEU 33 HA -0.06 -0.17 0.84 -0.75 4.35 4.20 2ki2A12 LEU 33 HB2 -0.21 0.12 0.12 -0.04 1.64 1.63 2ki2A12 LEU 33 HB3 -0.27 0.10 0.35 -0.04 1.64 1.78 2ki2A12 LEU 33 HG 0.08 0.03 0.07 -0.04 1.64 1.78 2ki2A12 LEU 33 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 2ki2A12 LEU 33 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 2ki2A12 ILE 34 H -0.55 0.31 0.37 -0.55 8.25 7.83 2ki2A12 ILE 34 HA -0.18 0.26 0.93 -0.75 4.18 4.44 2ki2A12 ILE 34 HB -0.42 0.02 0.03 -0.04 1.89 1.48 2ki2A12 ILE 34 HG12 -2.53 0.02 -0.12 -0.04 1.49 -1.18 2ki2A12 ILE 34 HG13 -0.99 0.06 -0.11 -0.04 1.21 0.13 2ki2A12 ILE 34 HG23 -0.18 0.04 -0.10 -0.04 0.93 0.65 2ki2A12 ILE 34 HD13 -0.83 -0.08 0.07 -0.04 0.88 -0.00 2ki2A12 TYR 35 H -0.07 0.31 0.18 -0.55 8.29 8.16 2ki2A12 TYR 35 HA -0.15 0.05 0.42 -0.75 4.56 4.12 2ki2A12 TYR 35 HB2 -0.08 0.03 -0.19 -0.04 3.06 2.79 2ki2A12 TYR 35 HB3 -0.11 -0.06 -0.12 -0.04 2.98 2.65 2ki2A12 TYR 35 HD2 -0.16 0.02 -0.32 -0.04 7.15 6.65 2ki2A12 TYR 35 HE2 -0.10 -0.04 -0.08 -0.04 6.85 6.59 2ki2A12 ASP 36 H 0.06 0.15 -0.05 -0.55 8.40 8.01 2ki2A12 ASP 36 HA 0.01 0.19 0.68 -0.75 4.63 4.75 2ki2A12 ASP 36 HB2 -0.00 0.29 0.20 -0.04 2.71 3.16 2ki2A12 ASP 36 HB3 0.01 -0.48 0.20 -0.04 2.70 2.39 2ki2A12 ARG 37 H 0.01 0.24 0.15 -0.55 8.46 8.31 2ki2A12 ARG 37 HA 0.01 0.16 0.56 -0.75 4.34 4.32 2ki2A12 ARG 37 HB2 0.01 0.00 0.21 -0.04 1.90 2.08 2ki2A12 ARG 37 HB3 0.01 0.06 0.20 -0.04 1.80 2.02 2ki2A12 ARG 37 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 2ki2A12 ARG 37 HG3 0.01 0.03 0.06 -0.04 1.67 1.72 2ki2A12 ARG 37 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2ki2A12 ARG 37 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2ki2A12 GLU 38 H 0.01 0.20 -0.38 -0.55 8.60 7.89 2ki2A12 GLU 38 HA 0.01 0.13 0.37 -0.75 4.29 4.05 2ki2A12 GLU 38 HB2 0.01 0.09 -0.46 -0.04 2.09 1.69 2ki2A12 GLU 38 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.80 2ki2A12 GLU 38 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2ki2A12 GLU 38 HG3 0.01 0.08 0.17 -0.04 2.34 2.55 2ki2A12 THR 39 H 0.01 -0.08 0.04 -0.55 8.28 7.71 2ki2A12 THR 39 HA 0.03 0.31 0.92 -0.75 4.39 4.89 2ki2A12 THR 39 HB 0.03 0.05 0.04 -0.04 4.32 4.39 2ki2A12 THR 39 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 2ki2A12 LYS 40 H 0.01 -0.01 0.18 -0.55 8.42 8.05 2ki2A12 LYS 40 HA 0.01 0.09 0.37 -0.75 4.32 4.04 2ki2A12 LYS 40 HB2 0.03 0.04 -0.53 -0.04 1.87 1.37 2ki2A12 LYS 40 HB3 0.06 0.04 0.27 -0.04 1.79 2.13 2ki2A12 LYS 40 HG2 -0.12 -0.05 0.06 -0.04 1.46 1.32 2ki2A12 LYS 40 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 2ki2A12 LYS 40 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2ki2A12 LYS 40 HD3 0.04 -0.01 0.07 -0.04 1.68 1.74 2ki2A12 LYS 40 HE2 -0.23 -0.02 0.01 -0.04 2.99 2.70 2ki2A12 LYS 40 HE3 -0.13 -0.00 -0.02 -0.04 2.99 2.80 2ki2A12 LYS 41 H -0.01 -0.08 -0.15 -0.55 8.42 7.62 2ki2A12 LYS 41 HA -0.24 0.25 0.71 -0.75 4.32 4.29 2ki2A12 LYS 41 HB2 -0.01 -0.13 0.05 -0.04 1.87 1.74 2ki2A12 LYS 41 HB3 -0.04 0.10 -0.09 -0.04 1.79 1.72 2ki2A12 LYS 41 HG2 -0.00 0.07 -0.02 -0.04 1.46 1.47 2ki2A12 LYS 41 HG3 0.03 0.01 -0.07 -0.04 1.46 1.39 2ki2A12 LYS 41 HD2 0.05 0.01 -0.01 -0.04 1.69 1.69 2ki2A12 LYS 41 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2ki2A12 LYS 41 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.96 2ki2A12 LYS 41 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2ki2A12 PRO 42 HA -0.38 0.13 0.44 -0.51 4.44 4.11 2ki2A12 PRO 42 HB2 -0.15 0.01 -0.07 -0.04 2.28 2.03 2ki2A12 PRO 42 HB3 -0.33 0.04 -0.01 -0.04 2.02 1.69 2ki2A12 PRO 42 HG2 -0.18 -0.15 -0.10 -0.04 2.03 1.55 2ki2A12 PRO 42 HG3 -0.04 0.15 0.02 -0.04 2.03 2.12 2ki2A12 PRO 42 HD2 -0.31 0.07 0.21 -0.04 3.68 3.61 2ki2A12 PRO 42 HD3 -0.70 0.40 0.37 -0.04 3.65 3.68 2ki2A12 LYS 43 H -0.33 0.16 0.06 -0.55 8.42 7.76 2ki2A12 LYS 43 HA -0.02 0.13 0.37 -0.75 4.32 4.04 2ki2A12 LYS 43 HB2 -0.37 -0.07 0.03 -0.04 1.87 1.41 2ki2A12 LYS 43 HB3 0.24 0.04 -0.09 -0.04 1.79 1.94 2ki2A12 LYS 43 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 2ki2A12 LYS 43 HG3 0.05 0.04 -0.01 -0.04 1.46 1.50 2ki2A12 LYS 43 HD2 -0.07 0.14 -0.12 -0.04 1.69 1.60 2ki2A12 LYS 43 HD3 -0.14 -0.08 -0.22 -0.04 1.68 1.20 2ki2A12 LYS 43 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 2ki2A12 LYS 43 HE3 -0.01 -0.12 -0.14 -0.04 2.99 2.68 2ki2A12 GLY 44 H -0.22 -0.08 -0.13 -0.55 8.43 7.44 2ki2A12 GLY 44 HA2 0.02 0.11 0.13 -0.51 4.01 3.76 2ki2A12 GLY 44 HA3 0.14 0.27 0.91 -0.51 4.01 4.82 2ki2A12 PHE 45 H -0.29 0.07 0.21 -0.55 8.34 7.78 2ki2A12 PHE 45 HA -0.07 0.11 0.54 -0.75 4.62 4.45 2ki2A12 PHE 45 HB2 -0.25 0.09 0.21 -0.04 3.15 3.16 2ki2A12 PHE 45 HB3 0.08 0.14 0.13 -0.04 3.06 3.36 2ki2A12 PHE 45 HD2 -0.24 0.03 -0.39 -0.04 7.28 6.64 2ki2A12 PHE 45 HE2 0.04 0.04 -0.15 -0.04 7.38 7.27 2ki2A12 PHE 45 HZ 0.04 0.03 -0.09 -0.04 7.32 7.26 2ki2A12 GLY 46 H -0.06 0.56 0.40 -0.55 8.43 8.79 2ki2A12 GLY 46 HA2 -0.20 0.00 0.68 -0.51 4.01 3.98 2ki2A12 GLY 46 HA3 -0.11 -0.03 0.41 -0.51 4.01 3.78 2ki2A12 PHE 47 H 0.06 0.28 0.14 -0.55 8.34 8.27 2ki2A12 PHE 47 HA -0.08 0.39 0.99 -0.75 4.62 5.16 2ki2A12 PHE 47 HB2 -0.06 0.03 0.02 -0.04 3.15 3.09 2ki2A12 PHE 47 HB3 -0.03 0.00 -0.03 -0.04 3.06 2.96 2ki2A12 PHE 47 HD2 -0.07 -0.05 -0.17 -0.04 7.28 6.95 2ki2A12 PHE 47 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.24 2ki2A12 PHE 47 HZ 0.28 -0.02 -0.06 -0.04 7.32 7.49 2ki2A12 VAL 48 H -0.05 0.39 0.37 -0.55 8.24 8.40 2ki2A12 VAL 48 HA 0.02 0.11 1.05 -0.75 4.13 4.56 2ki2A12 VAL 48 HB -0.13 -0.03 0.01 -0.04 2.12 1.93 2ki2A12 VAL 48 HG13 -0.21 0.02 -0.07 -0.04 0.97 0.67 2ki2A12 VAL 48 HG23 -0.05 0.02 -0.29 -0.04 0.95 0.59 2ki2A12 GLU 49 H 0.02 0.76 0.37 -0.55 8.60 9.20 2ki2A12 GLU 49 HA 0.04 0.29 1.09 -0.75 4.29 4.95 2ki2A12 GLU 49 HB2 0.07 -0.04 -0.03 -0.04 2.09 2.04 2ki2A12 GLU 49 HB3 0.12 -0.24 0.25 -0.04 1.99 2.07 2ki2A12 GLU 49 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 2ki2A12 GLU 49 HG3 0.01 0.17 0.04 -0.04 2.34 2.52 2ki2A12 MET 50 H 0.02 0.47 0.20 -0.55 8.47 8.62 2ki2A12 MET 50 HA 0.20 0.14 0.78 -0.75 4.52 4.88 2ki2A12 MET 50 HB2 -0.05 0.02 -0.13 -0.04 2.15 1.94 2ki2A12 MET 50 HB3 0.00 -0.05 0.08 -0.04 2.03 2.03 2ki2A12 MET 50 HG2 -0.09 0.14 -0.19 -0.04 2.63 2.45 2ki2A12 MET 50 HG3 -0.20 -0.09 -0.51 -0.04 2.56 1.72 2ki2A12 MET 50 HE3 0.07 0.02 -0.10 -0.04 2.10 2.05 2ki2A12 GLN 51 H 0.12 0.21 0.17 -0.55 8.47 8.42 2ki2A12 GLN 51 HA 0.07 0.28 0.59 -0.75 4.36 4.54 2ki2A12 GLN 51 HB2 0.09 -0.01 0.19 -0.04 2.15 2.37 2ki2A12 GLN 51 HB3 0.07 -0.13 0.17 -0.04 2.02 2.09 2ki2A12 GLN 51 HG2 0.17 0.09 0.11 -0.04 2.40 2.72 2ki2A12 GLN 51 HG3 0.33 0.06 0.11 -0.04 2.39 2.84 2ki2A12 GLN 51 HE21 0.07 -0.06 0.07 -0.04 6.97 7.01 2ki2A12 GLN 51 HE22 0.06 0.05 0.03 -0.04 7.69 7.79 2ki2A12 GLU 52 H 0.02 0.34 0.22 -0.55 8.60 8.63 2ki2A12 GLU 52 HA 0.02 0.11 0.46 -0.75 4.29 4.12 2ki2A12 GLU 52 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 2ki2A12 GLU 52 HB3 0.01 0.12 0.09 -0.04 1.99 2.16 2ki2A12 GLU 52 HG2 0.01 0.03 0.15 -0.04 2.34 2.49 2ki2A12 GLU 52 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 2ki2A12 GLU 53 H 0.03 0.09 -0.12 -0.55 8.60 8.06 2ki2A12 GLU 53 HA 0.02 0.17 0.51 -0.75 4.29 4.24 2ki2A12 GLU 53 HB2 0.03 -0.00 0.10 -0.04 2.09 2.17 2ki2A12 GLU 53 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 2ki2A12 GLU 53 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2ki2A12 GLU 53 HG3 0.02 0.05 0.01 -0.04 2.34 2.37 2ki2A12 SER 54 H 0.04 0.06 -0.33 -0.55 8.46 7.68 2ki2A12 SER 54 HA 0.06 0.15 0.49 -0.75 4.49 4.44 2ki2A12 SER 54 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 2ki2A12 SER 54 HB3 0.08 0.03 0.06 -0.04 3.93 4.05 2ki2A12 VAL 55 H 0.03 0.33 -0.37 -0.55 8.24 7.68 2ki2A12 VAL 55 HA 0.01 0.01 0.35 -0.75 4.13 3.75 2ki2A12 VAL 55 HB 0.01 0.15 0.04 -0.04 2.12 2.28 2ki2A12 VAL 55 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 2ki2A12 VAL 55 HG23 0.00 -0.03 -0.12 -0.04 0.95 0.76 2ki2A12 SER 56 H 0.03 0.26 -0.36 -0.55 8.46 7.84 2ki2A12 SER 56 HA 0.02 0.09 0.44 -0.75 4.49 4.29 2ki2A12 SER 56 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 2ki2A12 SER 56 HB3 0.02 0.10 0.03 -0.04 3.93 4.04 2ki2A12 GLU 57 H 0.05 0.12 -0.49 -0.55 8.60 7.73 2ki2A12 GLU 57 HA 0.05 0.16 0.67 -0.75 4.29 4.41 2ki2A12 GLU 57 HB2 0.06 0.05 0.17 -0.04 2.09 2.32 2ki2A12 GLU 57 HB3 0.08 0.01 -0.05 -0.04 1.99 1.99 2ki2A12 GLU 57 HG2 0.03 0.01 0.02 -0.04 2.34 2.37 2ki2A12 GLU 57 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 2ki2A12 ALA 58 H 0.09 0.75 0.04 -0.55 8.40 8.73 2ki2A12 ALA 58 HA 0.17 0.07 0.36 -0.75 4.34 4.18 2ki2A12 ALA 58 HB3 0.21 0.02 0.05 -0.04 1.41 1.64 2ki2A12 ILE 59 H 0.07 0.34 -0.06 -0.55 8.25 8.06 2ki2A12 ILE 59 HA 0.06 -0.10 0.32 -0.75 4.18 3.70 2ki2A12 ILE 59 HB 0.03 0.13 0.01 -0.04 1.89 2.01 2ki2A12 ILE 59 HG12 0.02 -0.04 -0.36 -0.04 1.49 1.07 2ki2A12 ILE 59 HG13 0.04 -0.12 -0.09 -0.04 1.21 0.99 2ki2A12 ILE 59 HG23 0.02 0.03 -0.01 -0.04 0.93 0.94 2ki2A12 ILE 59 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 2ki2A12 ALA 60 H 0.05 0.02 -0.95 -0.55 8.40 6.97 2ki2A12 ALA 60 HA 0.03 0.01 0.34 -0.75 4.34 3.96 2ki2A12 ALA 60 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2ki2A12 LYS 61 H 0.05 0.48 -0.01 -0.55 8.42 8.38 2ki2A12 LYS 61 HA 0.02 0.11 0.65 -0.75 4.32 4.35 2ki2A12 LYS 61 HB2 0.05 0.07 0.12 -0.04 1.87 2.07 2ki2A12 LYS 61 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 2ki2A12 LYS 61 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 2ki2A12 LYS 61 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2ki2A12 LYS 61 HD2 0.03 0.00 -0.11 -0.04 1.69 1.57 2ki2A12 LYS 61 HD3 0.04 0.08 0.02 -0.04 1.68 1.78 2ki2A12 LYS 61 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 2ki2A12 LYS 61 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 2ki2A12 LEU 62 H 0.05 0.30 -0.33 -0.55 8.37 7.84 2ki2A12 LEU 62 HA 0.01 0.06 0.71 -0.75 4.35 4.38 2ki2A12 LEU 62 HB2 0.08 -0.12 -0.05 -0.04 1.64 1.51 2ki2A12 LEU 62 HB3 0.07 -0.07 -0.05 -0.04 1.64 1.55 2ki2A12 LEU 62 HG 0.08 0.10 -0.02 -0.04 1.64 1.75 2ki2A12 LEU 62 HD13 0.28 -0.08 -0.22 -0.04 0.93 0.87 2ki2A12 LEU 62 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 2ki2A12 ASP 63 H 0.05 -0.02 0.15 -0.55 8.40 8.03 2ki2A12 ASP 63 HA 0.04 0.30 0.48 -0.75 4.63 4.70 2ki2A12 ASP 63 HB2 0.04 -0.16 0.16 -0.04 2.71 2.71 2ki2A12 ASP 63 HB3 0.04 -0.11 0.22 -0.04 2.70 2.81 2ki2A12 ASN 64 H 0.05 0.13 0.16 -0.55 8.53 8.32 2ki2A12 ASN 64 HA 0.03 0.07 0.39 -0.75 4.76 4.50 2ki2A12 ASN 64 HB2 0.03 0.09 -0.34 -0.04 2.88 2.62 2ki2A12 ASN 64 HB3 0.05 -0.14 -0.09 -0.04 2.79 2.57 2ki2A12 ASN 64 HD21 0.03 -0.13 0.10 -0.04 7.03 6.99 2ki2A12 ASN 64 HD22 0.02 -0.02 0.06 -0.04 7.74 7.76 2ki2A12 THR 65 H 0.08 0.26 0.12 -0.55 8.28 8.19 2ki2A12 THR 65 HA 0.05 0.14 0.41 -0.75 4.39 4.24 2ki2A12 THR 65 HB 0.11 -0.06 0.01 -0.04 4.32 4.33 2ki2A12 THR 65 HG23 0.05 0.04 0.06 -0.04 1.22 1.33 2ki2A12 ASP 66 H 0.02 0.25 0.09 -0.55 8.40 8.22 2ki2A12 ASP 66 HA 0.06 0.01 0.89 -0.75 4.63 4.84 2ki2A12 ASP 66 HB2 -0.00 0.07 0.09 -0.04 2.71 2.83 2ki2A12 ASP 66 HB3 0.01 0.00 0.07 -0.04 2.70 2.75 2ki2A12 PHE 67 H 0.18 -0.00 0.24 -0.55 8.34 8.20 2ki2A12 PHE 67 HA 0.01 0.35 0.91 -0.75 4.62 5.13 2ki2A12 PHE 67 HB2 0.01 -0.11 0.05 -0.04 3.15 3.07 2ki2A12 PHE 67 HB3 0.01 -0.09 0.12 -0.04 3.06 3.05 2ki2A12 PHE 67 HD2 0.01 -0.10 -0.09 -0.04 7.28 7.06 2ki2A12 PHE 67 HE2 0.00 0.04 -0.04 -0.04 7.38 7.34 2ki2A12 PHE 67 HZ 0.00 0.04 -0.02 -0.04 7.32 7.29 2ki2A12 MET 68 H 0.44 0.21 0.07 -0.55 8.47 8.65 2ki2A12 MET 68 HA 0.09 0.22 0.70 -0.75 4.52 4.78 2ki2A12 MET 68 HB2 0.14 0.03 0.15 -0.04 2.15 2.43 2ki2A12 MET 68 HB3 0.07 0.06 0.18 -0.04 2.03 2.30 2ki2A12 MET 68 HG2 0.06 -0.09 -0.09 -0.04 2.63 2.47 2ki2A12 MET 68 HG3 0.10 0.04 0.04 -0.04 2.56 2.69 2ki2A12 MET 68 HE3 0.02 0.01 0.00 -0.04 2.10 2.08 2ki2A12 GLY 69 H 0.12 0.13 -0.58 -0.55 8.43 7.55 2ki2A12 GLY 69 HA2 0.06 -0.04 0.13 -0.51 4.01 3.64 2ki2A12 GLY 69 HA3 0.05 0.30 0.61 -0.51 4.01 4.45 2ki2A12 ARG 70 H 0.09 -0.25 -0.06 -0.55 8.46 7.69 2ki2A12 ARG 70 HA -0.06 0.31 0.87 -0.75 4.34 4.71 2ki2A12 ARG 70 HB2 -0.14 0.00 -0.15 -0.04 1.90 1.57 2ki2A12 ARG 70 HB3 -0.30 -0.12 0.01 -0.04 1.80 1.35 2ki2A12 ARG 70 HG2 -0.43 -0.01 -0.06 -0.04 1.67 1.13 2ki2A12 ARG 70 HG3 -0.22 0.09 -0.12 -0.04 1.67 1.38 2ki2A12 ARG 70 HD2 -0.14 0.02 0.00 -0.04 3.22 3.06 2ki2A12 ARG 70 HD3 -0.10 0.06 0.09 -0.04 3.22 3.23 2ki2A12 THR 71 H 0.07 -0.34 0.13 -0.55 8.28 7.59 2ki2A12 THR 71 HA 0.00 0.40 0.89 -0.75 4.39 4.93 2ki2A12 THR 71 HB -0.02 0.14 -0.05 -0.04 4.32 4.35 2ki2A12 THR 71 HG23 0.15 -0.01 -0.04 -0.04 1.22 1.29 2ki2A12 ILE 72 H 0.12 -0.25 0.24 -0.55 8.25 7.81 2ki2A12 ILE 72 HA 0.08 -0.05 0.54 -0.75 4.18 4.00 2ki2A12 ILE 72 HB 0.06 0.15 -0.01 -0.04 1.89 2.05 2ki2A12 ILE 72 HG12 0.07 0.00 -0.03 -0.04 1.49 1.49 2ki2A12 ILE 72 HG13 0.06 -0.12 -0.64 -0.04 1.21 0.47 2ki2A12 ILE 72 HG23 0.06 -0.05 0.01 -0.04 0.93 0.91 2ki2A12 ILE 72 HD13 0.05 0.02 -0.20 -0.04 0.88 0.71 2ki2A12 ARG 73 H 0.06 0.12 0.04 -0.55 8.46 8.12 2ki2A12 ARG 73 HA 0.04 0.18 0.68 -0.75 4.34 4.48 2ki2A12 ARG 73 HB2 0.04 -0.07 0.05 -0.04 1.90 1.87 2ki2A12 ARG 73 HB3 0.02 0.02 0.18 -0.04 1.80 1.98 2ki2A12 ARG 73 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 2ki2A12 ARG 73 HG3 0.03 0.00 -0.19 -0.04 1.67 1.48 2ki2A12 ARG 73 HD2 0.02 -0.08 -0.12 -0.04 3.22 3.00 2ki2A12 ARG 73 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2ki2A12 VAL 74 H 0.05 0.33 -0.55 -0.55 8.24 7.53 2ki2A12 VAL 74 HA 0.06 -0.07 0.57 -0.75 4.13 3.93 2ki2A12 VAL 74 HB 0.06 -0.05 0.01 -0.04 2.12 2.09 2ki2A12 VAL 74 HG13 0.06 0.04 -0.03 -0.04 0.97 1.00 2ki2A12 VAL 74 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 2ki2A12 THR 75 H 0.04 0.85 0.46 -0.55 8.28 9.07 2ki2A12 THR 75 HA 0.01 0.13 0.69 -0.75 4.39 4.47 2ki2A12 THR 75 HB -0.01 0.11 -0.10 -0.04 4.32 4.28 2ki2A12 THR 75 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 2ki2A12 GLU 76 H -0.01 0.19 0.19 -0.55 8.60 8.42 2ki2A12 GLU 76 HA -0.02 0.03 0.95 -0.75 4.29 4.51 2ki2A12 GLU 76 HB2 0.01 0.13 0.09 -0.04 2.09 2.27 2ki2A12 GLU 76 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 2ki2A12 GLU 76 HG2 0.00 -0.00 0.09 -0.04 2.34 2.39 2ki2A12 GLU 76 HG3 -0.01 -0.03 0.20 -0.04 2.34 2.47 2ki2A12 ALA 77 H -0.01 0.52 0.16 -0.55 8.40 8.52 2ki2A12 ALA 77 HA 0.05 0.19 0.47 -0.75 4.34 4.30 2ki2A12 ALA 77 HB3 0.17 -0.01 -0.16 -0.04 1.41 1.36